Chembl517149 (C21H24O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1

InChIKey

SQJLTDFIOMWZDE-QUYVSAIISA-N

Compound name

(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	421.149306	198.1
[M+Na]+	443.131248	203.1
[M-H]-	419.134754	202.6
[M+NH4]+	438.175853	202.5
[M+K]+	459.105188	202.3
[M+H-H2O]+	403.139290	189.5
[M+HCOO]-	465.140231	204.0
[M+CH3COO]-	479.155881	219.4
[M+Na-2H]-	441.116696	196.6
[M]+	420.14148142	196.4
[M]-	420.14257858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.149306

198.1

[M+Na]+

443.131248

203.1

[M-H]-

419.134754

202.6

[M+NH4]+

438.175853

202.5

[M+K]+

459.105188

202.3

[M+H-H2O]+

403.139290

189.5

[M+HCOO]-

465.140231

204.0

[M+CH3COO]-

479.155881

219.4

[M+Na-2H]-

441.116696

196.6

[M]+

420.14148142

196.4

[M]-

420.14257858

196.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl517149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe